FMO DATABASE

FMODB ID: G57N1

Calculation Name: 4AMU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AMU

Chain ID: A

ChEMBL ID:

UniProt ID: Q8EVF5

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	344
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5516660.462341
FMO2-HF: Nuclear repulsion	5381339.081139
FMO2-HF: Total energy	-135321.381203
FMO2-MP2: Total energy	-135713.215818

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:-1:LYS)

Summations of interaction energy for fragment #1(A:-1:LYS)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-20.08	-11.354	2.644	-4.459	-6.912	-0.016

Interaction energy analysis for fragmet #1(A:-1:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.933 / q_NPA : 0.945

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	1	MET	0	-0.001	0.018	2.512	5.075	9.151	0.412	-1.958	-2.531	0.003
4	A	2	PRO	0	0.030	0.007	3.964	-4.898	-4.757	-0.001	-0.080	-0.061	0.000
5	A	3	VAL	0	0.010	0.010	5.250	0.363	0.363	0.000	0.000	0.000	0.000
6	A	4	ASN	0	-0.014	-0.010	6.870	3.242	3.242	0.000	0.000	0.000	0.000
7	A	5	LEU	0	0.021	0.004	9.089	-0.028	-0.028	0.000	0.000	0.000	0.000
8	A	6	LYS	1	0.817	0.918	11.127	15.386	15.386	0.000	0.000	0.000	0.000
9	A	7	GLY	0	-0.004	-0.005	13.992	-0.181	-0.181	0.000	0.000	0.000	0.000
10	A	8	ARG	1	0.758	0.865	8.010	22.776	22.776	0.000	0.000	0.000	0.000
11	A	9	SER	0	0.061	0.036	13.967	0.846	0.846	0.000	0.000	0.000	0.000
12	A	10	LEU	0	-0.059	-0.029	14.629	-0.894	-0.894	0.000	0.000	0.000	0.000
13	A	11	ASP	-1	-0.765	-0.883	15.656	-15.081	-15.081	0.000	0.000	0.000	0.000
14	A	12	SER	0	-0.031	-0.041	16.117	0.459	0.459	0.000	0.000	0.000	0.000
15	A	13	LEU	0	0.004	-0.028	12.563	-0.853	-0.853	0.000	0.000	0.000	0.000
16	A	14	LEU	0	-0.052	-0.026	12.018	-1.556	-1.556	0.000	0.000	0.000	0.000
17	A	15	ASN	0	-0.065	-0.018	11.170	-1.161	-1.161	0.000	0.000	0.000	0.000
18	A	16	PHE	0	-0.020	-0.006	8.283	-0.667	-0.667	0.000	0.000	0.000	0.000
19	A	17	THR	0	-0.023	-0.031	2.633	-2.997	-2.278	0.168	-0.289	-0.598	-0.001
20	A	18	THR	0	0.022	-0.007	5.337	2.183	2.183	0.000	0.000	0.000	0.000
21	A	19	GLU	-1	-0.822	-0.896	2.962	-55.918	-52.713	0.496	-1.537	-2.164	-0.013
22	A	20	GLU	-1	-0.753	-0.837	5.491	-25.370	-25.370	0.000	0.000	0.000	0.000
23	A	21	VAL	0	0.018	0.017	7.725	2.530	2.530	0.000	0.000	0.000	0.000
24	A	22	GLN	0	-0.032	-0.028	9.056	2.786	2.786	0.000	0.000	0.000	0.000
25	A	23	HIS	0	0.007	0.010	9.422	0.648	0.648	0.000	0.000	0.000	0.000
26	A	24	LEU	0	-0.003	0.005	11.039	1.852	1.852	0.000	0.000	0.000	0.000
27	A	25	ILE	0	0.004	0.015	13.491	1.543	1.543	0.000	0.000	0.000	0.000
28	A	26	ASP	-1	-0.829	-0.913	13.752	-19.642	-19.642	0.000	0.000	0.000	0.000
29	A	27	LEU	0	0.012	0.012	15.034	1.129	1.129	0.000	0.000	0.000	0.000
30	A	28	SER	0	0.008	-0.026	16.838	1.246	1.246	0.000	0.000	0.000	0.000
31	A	29	ILE	0	0.000	-0.004	18.234	0.974	0.974	0.000	0.000	0.000	0.000
32	A	30	ASP	-1	-0.863	-0.907	18.821	-15.068	-15.068	0.000	0.000	0.000	0.000
33	A	31	LEU	0	-0.025	-0.020	20.159	0.806	0.806	0.000	0.000	0.000	0.000
34	A	32	LYS	1	0.776	0.887	22.728	12.333	12.333	0.000	0.000	0.000	0.000
35	A	33	LYS	1	0.849	0.899	21.541	14.532	14.532	0.000	0.000	0.000	0.000
36	A	34	ALA	0	-0.005	0.013	24.652	0.432	0.432	0.000	0.000	0.000	0.000
37	A	35	LYS	1	0.814	0.896	26.537	10.229	10.229	0.000	0.000	0.000	0.000
38	A	36	TYR	0	-0.082	-0.064	28.488	0.543	0.543	0.000	0.000	0.000	0.000
39	A	37	GLN	0	-0.061	-0.028	27.355	0.371	0.371	0.000	0.000	0.000	0.000
40	A	38	GLY	0	-0.002	-0.001	31.509	0.168	0.168	0.000	0.000	0.000	0.000
41	A	39	LEU	0	0.013	0.010	27.143	0.110	0.110	0.000	0.000	0.000	0.000
42	A	40	HIS	0	0.053	0.026	28.677	-0.209	-0.209	0.000	0.000	0.000	0.000
43	A	41	ILE	0	-0.031	-0.007	29.950	0.151	0.151	0.000	0.000	0.000	0.000
44	A	42	ASN	0	0.001	-0.007	32.506	0.293	0.293	0.000	0.000	0.000	0.000
45	A	43	ASN	0	-0.085	-0.040	27.366	-0.110	-0.110	0.000	0.000	0.000	0.000
46	A	44	ARG	1	0.844	0.924	28.041	9.224	9.224	0.000	0.000	0.000	0.000
47	A	45	PRO	0	0.007	-0.014	23.522	0.152	0.152	0.000	0.000	0.000	0.000
48	A	46	LEU	0	-0.013	0.005	22.266	-0.160	-0.160	0.000	0.000	0.000	0.000
49	A	47	VAL	0	0.030	0.023	26.359	0.273	0.273	0.000	0.000	0.000	0.000
50	A	48	GLY	0	-0.004	0.011	29.602	-0.044	-0.044	0.000	0.000	0.000	0.000
51	A	49	LYS	1	0.763	0.866	24.594	10.419	10.419	0.000	0.000	0.000	0.000
52	A	50	ASN	0	-0.025	-0.018	27.994	0.363	0.363	0.000	0.000	0.000	0.000
53	A	51	ILE	0	-0.013	-0.001	25.053	-0.252	-0.252	0.000	0.000	0.000	0.000
54	A	52	ALA	0	0.032	0.030	28.005	0.351	0.351	0.000	0.000	0.000	0.000
55	A	53	ILE	0	-0.042	-0.018	27.722	-0.361	-0.361	0.000	0.000	0.000	0.000
56	A	54	LEU	0	0.005	0.013	28.944	0.419	0.419	0.000	0.000	0.000	0.000
57	A	55	PHE	0	0.055	0.012	29.442	-0.161	-0.161	0.000	0.000	0.000	0.000
58	A	56	GLN	0	-0.043	-0.026	31.737	0.251	0.251	0.000	0.000	0.000	0.000
59	A	57	LYS	1	0.938	0.966	33.115	8.382	8.382	0.000	0.000	0.000	0.000
60	A	58	ASP	-1	-0.836	-0.890	33.238	-8.269	-8.269	0.000	0.000	0.000	0.000
61	A	59	SER	0	0.027	0.003	30.111	0.021	0.021	0.000	0.000	0.000	0.000
62	A	60	THR	0	0.021	0.003	31.857	-0.258	-0.258	0.000	0.000	0.000	0.000
63	A	61	ARG	1	0.922	0.968	29.859	9.190	9.190	0.000	0.000	0.000	0.000
64	A	62	THR	0	0.044	0.035	26.359	-0.264	-0.264	0.000	0.000	0.000	0.000
65	A	63	ARG	1	0.831	0.901	28.757	8.219	8.219	0.000	0.000	0.000	0.000
66	A	64	CYS	0	-0.042	-0.035	30.919	0.049	0.049	0.000	0.000	0.000	0.000
67	A	65	ALA	0	-0.012	0.012	26.912	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	66	PHE	0	0.068	0.014	22.716	-0.225	-0.225	0.000	0.000	0.000	0.000
69	A	67	GLU	-1	-0.814	-0.868	27.592	-8.654	-8.654	0.000	0.000	0.000	0.000
70	A	68	VAL	0	-0.011	-0.015	30.058	0.081	0.081	0.000	0.000	0.000	0.000
71	A	69	ALA	0	0.004	0.007	24.979	-0.058	-0.058	0.000	0.000	0.000	0.000
72	A	70	ALA	0	0.029	0.010	26.661	-0.218	-0.218	0.000	0.000	0.000	0.000
73	A	71	SER	0	0.023	0.021	27.756	0.016	0.016	0.000	0.000	0.000	0.000
74	A	72	ASP	-1	-0.775	-0.887	28.101	-9.992	-9.992	0.000	0.000	0.000	0.000
75	A	73	LEU	0	-0.010	-0.010	22.907	-0.058	-0.058	0.000	0.000	0.000	0.000
76	A	74	GLY	0	-0.027	-0.017	26.947	-0.062	-0.062	0.000	0.000	0.000	0.000
77	A	75	ALA	0	-0.023	0.013	26.934	0.201	0.201	0.000	0.000	0.000	0.000
78	A	76	GLY	0	0.013	0.014	29.090	0.207	0.207	0.000	0.000	0.000	0.000
79	A	77	VAL	0	-0.018	-0.025	30.051	-0.313	-0.313	0.000	0.000	0.000	0.000
80	A	78	THR	0	-0.012	0.004	31.662	0.298	0.298	0.000	0.000	0.000	0.000
81	A	79	TYR	0	-0.044	-0.051	32.734	-0.091	-0.091	0.000	0.000	0.000	0.000
82	A	80	ILE	0	-0.014	0.005	33.787	0.287	0.287	0.000	0.000	0.000	0.000
83	A	81	GLY	0	0.068	0.052	34.575	-0.193	-0.193	0.000	0.000	0.000	0.000
84	A	82	PRO	0	0.054	0.013	36.649	0.020	0.020	0.000	0.000	0.000	0.000
85	A	83	SER	0	-0.064	-0.038	37.647	-0.028	-0.028	0.000	0.000	0.000	0.000
86	A	84	GLY	0	-0.044	-0.013	37.788	0.128	0.128	0.000	0.000	0.000	0.000
87	A	85	SER	0	0.022	0.001	33.006	-0.100	-0.100	0.000	0.000	0.000	0.000
88	A	86	ASN	0	0.003	0.011	33.660	-0.341	-0.341	0.000	0.000	0.000	0.000
89	A	87	MET	0	0.033	0.023	30.653	0.147	0.147	0.000	0.000	0.000	0.000
90	A	88	GLY	0	0.006	0.004	34.077	0.069	0.069	0.000	0.000	0.000	0.000
91	A	89	LYS	1	0.829	0.911	35.454	8.086	8.086	0.000	0.000	0.000	0.000
92	A	90	LYS	1	0.930	0.959	38.846	7.430	7.430	0.000	0.000	0.000	0.000
93	A	91	GLU	-1	-0.817	-0.872	36.078	-7.742	-7.742	0.000	0.000	0.000	0.000
94	A	92	SER	0	-0.040	-0.039	34.089	-0.165	-0.165	0.000	0.000	0.000	0.000
95	A	93	ILE	0	0.063	0.025	28.932	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	94	GLU	-1	-0.784	-0.846	29.369	-9.249	-9.249	0.000	0.000	0.000	0.000
97	A	95	ASP	-1	-0.811	-0.878	30.407	-8.359	-8.359	0.000	0.000	0.000	0.000
98	A	96	THR	0	-0.022	-0.049	32.081	-0.055	-0.055	0.000	0.000	0.000	0.000
99	A	97	ALA	0	-0.026	-0.009	27.197	-0.074	-0.074	0.000	0.000	0.000	0.000
100	A	98	LYS	1	0.776	0.869	28.855	8.593	8.593	0.000	0.000	0.000	0.000
101	A	99	VAL	0	-0.036	-0.010	30.269	0.022	0.022	0.000	0.000	0.000	0.000
102	A	100	LEU	0	0.013	-0.003	28.805	0.006	0.006	0.000	0.000	0.000	0.000
103	A	101	GLY	0	0.053	0.021	27.212	-0.090	-0.090	0.000	0.000	0.000	0.000
104	A	102	ARG	1	0.799	0.917	28.022	8.769	8.769	0.000	0.000	0.000	0.000
105	A	103	PHE	0	-0.050	-0.028	30.649	0.206	0.206	0.000	0.000	0.000	0.000
106	A	104	TYR	0	-0.054	-0.026	27.915	0.149	0.149	0.000	0.000	0.000	0.000
107	A	105	ASP	-1	-0.766	-0.871	24.107	-10.655	-10.655	0.000	0.000	0.000	0.000
108	A	106	GLY	0	0.026	0.006	22.974	-0.574	-0.574	0.000	0.000	0.000	0.000
109	A	107	ILE	0	-0.028	-0.013	23.458	0.543	0.543	0.000	0.000	0.000	0.000
110	A	108	GLU	-1	-0.846	-0.939	23.869	-10.722	-10.722	0.000	0.000	0.000	0.000
111	A	109	PHE	0	-0.001	-0.012	25.129	0.431	0.431	0.000	0.000	0.000	0.000
112	A	110	ARG	1	0.810	0.927	25.799	9.333	9.333	0.000	0.000	0.000	0.000
113	A	111	GLY	0	0.040	-0.017	27.960	0.430	0.430	0.000	0.000	0.000	0.000
114	A	112	PHE	0	-0.072	-0.030	28.378	-0.213	-0.213	0.000	0.000	0.000	0.000
115	A	113	ALA	0	0.056	0.034	28.315	-0.258	-0.258	0.000	0.000	0.000	0.000
116	A	114	GLN	0	0.012	-0.004	20.260	0.099	0.099	0.000	0.000	0.000	0.000
117	A	115	SER	0	0.019	0.001	23.932	-0.141	-0.141	0.000	0.000	0.000	0.000
118	A	116	ASP	-1	-0.862	-0.937	25.623	-9.257	-9.257	0.000	0.000	0.000	0.000
119	A	117	VAL	0	0.015	0.010	21.111	-0.035	-0.035	0.000	0.000	0.000	0.000
120	A	118	ASP	-1	-0.828	-0.912	20.873	-12.563	-12.563	0.000	0.000	0.000	0.000
121	A	119	ALA	0	-0.048	-0.020	22.264	-0.092	-0.092	0.000	0.000	0.000	0.000
122	A	120	LEU	0	0.021	-0.003	24.642	0.089	0.089	0.000	0.000	0.000	0.000
123	A	121	VAL	0	-0.030	-0.001	18.137	-0.032	-0.032	0.000	0.000	0.000	0.000
124	A	122	LYS	1	0.839	0.929	21.458	10.428	10.428	0.000	0.000	0.000	0.000
125	A	123	TYR	0	-0.053	-0.060	22.574	-0.041	-0.041	0.000	0.000	0.000	0.000
126	A	124	SER	0	-0.006	-0.009	23.959	0.236	0.236	0.000	0.000	0.000	0.000
127	A	125	GLY	0	-0.023	-0.008	22.130	0.182	0.182	0.000	0.000	0.000	0.000
128	A	126	VAL	0	-0.036	-0.008	21.329	-0.248	-0.248	0.000	0.000	0.000	0.000
129	A	127	PRO	0	-0.030	-0.004	17.906	0.014	0.014	0.000	0.000	0.000	0.000
130	A	128	VAL	0	0.026	0.016	19.298	0.587	0.587	0.000	0.000	0.000	0.000
131	A	129	TRP	0	-0.020	-0.032	18.578	-0.543	-0.543	0.000	0.000	0.000	0.000
132	A	130	ASN	0	0.036	0.011	20.387	0.987	0.987	0.000	0.000	0.000	0.000
133	A	131	GLY	0	0.001	-0.009	22.175	-0.365	-0.365	0.000	0.000	0.000	0.000
134	A	132	LEU	0	-0.088	-0.045	24.567	0.337	0.337	0.000	0.000	0.000	0.000
135	A	133	THR	0	0.025	0.036	23.203	0.308	0.308	0.000	0.000	0.000	0.000
136	A	134	ASP	-1	-0.810	-0.930	25.957	-9.444	-9.444	0.000	0.000	0.000	0.000
137	A	135	ASP	-1	-0.917	-0.944	23.174	-10.949	-10.949	0.000	0.000	0.000	0.000
138	A	136	GLU	-1	-0.800	-0.885	17.752	-15.644	-15.644	0.000	0.000	0.000	0.000
139	A	137	HIS	0	0.034	0.013	21.598	0.152	0.152	0.000	0.000	0.000	0.000
140	A	138	PRO	0	0.059	0.040	17.370	-0.163	-0.163	0.000	0.000	0.000	0.000
141	A	139	THR	0	-0.015	-0.020	18.866	-0.262	-0.262	0.000	0.000	0.000	0.000
142	A	140	GLN	0	-0.052	-0.023	21.048	0.583	0.583	0.000	0.000	0.000	0.000
143	A	141	ILE	0	0.034	0.033	16.847	-0.152	-0.152	0.000	0.000	0.000	0.000
144	A	142	ILE	0	-0.001	0.001	14.477	-0.282	-0.282	0.000	0.000	0.000	0.000
145	A	143	ALA	0	0.043	0.026	17.994	-0.088	-0.088	0.000	0.000	0.000	0.000
146	A	144	ASP	-1	-0.751	-0.815	21.211	-12.166	-12.166	0.000	0.000	0.000	0.000
147	A	145	PHE	0	-0.003	-0.023	17.116	0.131	0.131	0.000	0.000	0.000	0.000
148	A	146	MET	0	-0.021	0.021	19.103	-0.343	-0.343	0.000	0.000	0.000	0.000
149	A	147	THR	0	-0.004	-0.009	19.854	0.298	0.298	0.000	0.000	0.000	0.000
150	A	148	MET	0	-0.057	-0.005	20.352	0.202	0.202	0.000	0.000	0.000	0.000
151	A	149	LYS	1	0.807	0.894	13.682	21.029	21.029	0.000	0.000	0.000	0.000
152	A	150	GLU	-1	-0.837	-0.910	20.002	-12.373	-12.373	0.000	0.000	0.000	0.000
153	A	151	LYS	1	0.799	0.910	23.097	11.276	11.276	0.000	0.000	0.000	0.000
154	A	152	PHE	0	-0.043	-0.025	21.656	0.283	0.283	0.000	0.000	0.000	0.000
155	A	153	GLY	0	0.039	0.025	19.819	-0.249	-0.249	0.000	0.000	0.000	0.000
156	A	154	ASN	0	-0.016	-0.027	12.909	-0.110	-0.110	0.000	0.000	0.000	0.000
157	A	155	LEU	0	0.074	0.032	15.673	0.892	0.892	0.000	0.000	0.000	0.000
158	A	156	LYS	1	0.909	0.967	10.457	25.816	25.816	0.000	0.000	0.000	0.000
159	A	157	ASN	0	-0.065	-0.049	15.209	0.667	0.667	0.000	0.000	0.000	0.000
160	A	158	LYS	1	0.885	0.964	18.128	15.783	15.783	0.000	0.000	0.000	0.000
161	A	159	LYS	1	0.797	0.902	19.890	10.778	10.778	0.000	0.000	0.000	0.000
162	A	160	ILE	0	-0.005	-0.001	20.544	0.373	0.373	0.000	0.000	0.000	0.000
163	A	161	VAL	0	-0.018	-0.014	23.372	-0.044	-0.044	0.000	0.000	0.000	0.000
164	A	162	PHE	0	0.033	0.037	24.736	0.156	0.156	0.000	0.000	0.000	0.000
165	A	163	ILE	0	-0.001	-0.009	26.638	0.102	0.102	0.000	0.000	0.000	0.000
166	A	164	GLY	0	0.049	0.036	30.364	0.114	0.114	0.000	0.000	0.000	0.000
167	A	165	ASP	-1	-0.800	-0.885	32.139	-9.017	-9.017	0.000	0.000	0.000	0.000
168	A	166	TYR	0	-0.069	-0.050	27.100	-0.329	-0.329	0.000	0.000	0.000	0.000
169	A	167	LYS	1	0.813	0.909	26.643	8.513	8.513	0.000	0.000	0.000	0.000
170	A	168	ASN	0	-0.024	-0.006	27.598	-0.454	-0.454	0.000	0.000	0.000	0.000
171	A	169	ASN	0	0.063	0.022	25.081	-0.242	-0.242	0.000	0.000	0.000	0.000
172	A	170	VAL	0	0.022	0.035	24.105	-0.658	-0.658	0.000	0.000	0.000	0.000
173	A	171	GLY	0	0.041	0.023	24.148	-0.480	-0.480	0.000	0.000	0.000	0.000
174	A	172	VAL	0	0.001	-0.007	21.287	-0.590	-0.590	0.000	0.000	0.000	0.000
175	A	173	SER	0	0.008	-0.024	20.127	-0.865	-0.865	0.000	0.000	0.000	0.000
176	A	174	THR	0	-0.043	-0.026	19.335	-0.777	-0.777	0.000	0.000	0.000	0.000
177	A	175	MET	0	-0.025	-0.019	18.791	-0.509	-0.509	0.000	0.000	0.000	0.000
178	A	176	ILE	0	0.024	0.005	14.886	-0.881	-0.881	0.000	0.000	0.000	0.000
179	A	177	GLY	0	0.013	-0.004	14.718	-1.250	-1.250	0.000	0.000	0.000	0.000
180	A	178	ALA	0	0.000	-0.003	14.987	-0.994	-0.994	0.000	0.000	0.000	0.000
181	A	179	ALA	0	0.012	0.014	13.478	-0.756	-0.756	0.000	0.000	0.000	0.000
182	A	180	PHE	0	-0.014	-0.011	8.743	-2.080	-2.080	0.000	0.000	0.000	0.000
183	A	181	ASN	0	-0.043	-0.032	10.846	-1.852	-1.852	0.000	0.000	0.000	0.000
184	A	182	GLY	0	-0.002	0.019	12.589	0.151	0.151	0.000	0.000	0.000	0.000
185	A	183	MET	0	-0.021	0.007	13.276	0.650	0.650	0.000	0.000	0.000	0.000
186	A	184	HIS	0	-0.037	0.006	17.095	0.211	0.211	0.000	0.000	0.000	0.000
187	A	185	VAL	0	0.017	0.007	18.959	0.289	0.289	0.000	0.000	0.000	0.000
188	A	186	VAL	0	-0.057	-0.029	21.755	0.172	0.172	0.000	0.000	0.000	0.000
189	A	187	MET	0	-0.007	0.012	23.588	0.083	0.083	0.000	0.000	0.000	0.000
190	A	188	CYS	0	-0.079	-0.039	26.408	0.344	0.344	0.000	0.000	0.000	0.000
191	A	189	GLY	0	0.086	0.019	30.159	0.013	0.013	0.000	0.000	0.000	0.000
192	A	190	PRO	0	0.002	0.004	33.169	0.009	0.009	0.000	0.000	0.000	0.000
193	A	191	ASP	-1	-0.813	-0.888	32.621	-9.344	-9.344	0.000	0.000	0.000	0.000
194	A	192	ASN	0	-0.018	-0.012	32.406	-0.171	-0.171	0.000	0.000	0.000	0.000
195	A	193	TYR	0	-0.019	-0.039	30.973	-0.169	-0.169	0.000	0.000	0.000	0.000
196	A	194	LYS	1	0.849	0.914	27.385	9.265	9.265	0.000	0.000	0.000	0.000
197	A	195	ASN	0	-0.051	-0.032	27.596	-0.492	-0.492	0.000	0.000	0.000	0.000
198	A	196	GLU	-1	-0.857	-0.951	29.446	-8.892	-8.892	0.000	0.000	0.000	0.000
199	A	197	ILE	0	0.001	0.025	23.509	-0.107	-0.107	0.000	0.000	0.000	0.000
200	A	198	ASP	-1	-0.763	-0.891	21.614	-12.389	-12.389	0.000	0.000	0.000	0.000
201	A	199	LYS	1	0.898	0.951	22.518	10.234	10.234	0.000	0.000	0.000	0.000
202	A	200	ASN	0	-0.016	-0.001	18.300	-1.110	-1.110	0.000	0.000	0.000	0.000
203	A	201	VAL	0	0.053	0.017	17.743	-0.876	-0.876	0.000	0.000	0.000	0.000
204	A	202	LEU	0	0.004	0.008	17.642	-0.742	-0.742	0.000	0.000	0.000	0.000
205	A	203	ALA	0	-0.037	-0.011	17.488	-0.493	-0.493	0.000	0.000	0.000	0.000
206	A	204	LYS	1	1.018	1.005	13.376	15.713	15.713	0.000	0.000	0.000	0.000
207	A	205	CYS	0	-0.026	0.002	13.173	-1.268	-1.268	0.000	0.000	0.000	0.000
208	A	206	ILE	0	-0.018	-0.013	14.295	-0.751	-0.751	0.000	0.000	0.000	0.000
209	A	207	GLU	-1	-0.978	-0.994	11.366	-19.966	-19.966	0.000	0.000	0.000	0.000
210	A	208	LEU	0	-0.006	-0.001	8.393	-2.003	-2.003	0.000	0.000	0.000	0.000
211	A	209	PHE	0	0.016	0.004	10.463	-1.143	-1.143	0.000	0.000	0.000	0.000
212	A	210	LYS	1	0.889	0.950	12.340	16.936	16.936	0.000	0.000	0.000	0.000
213	A	211	ARG	1	0.783	0.893	2.359	43.572	44.157	1.569	-0.595	-1.558	-0.005
214	A	212	ASN	0	-0.013	-0.016	7.112	-5.188	-5.188	0.000	0.000	0.000	0.000
215	A	213	GLY	0	-0.038	-0.020	9.507	0.063	0.063	0.000	0.000	0.000	0.000
216	A	214	GLY	0	0.047	0.028	13.257	0.066	0.066	0.000	0.000	0.000	0.000
217	A	215	SER	0	-0.085	-0.081	16.588	0.416	0.416	0.000	0.000	0.000	0.000
218	A	216	LEU	0	0.042	0.028	18.634	0.044	0.044	0.000	0.000	0.000	0.000
219	A	217	ARG	1	0.927	0.966	20.656	12.003	12.003	0.000	0.000	0.000	0.000
220	A	218	PHE	0	0.065	0.027	24.267	-0.123	-0.123	0.000	0.000	0.000	0.000
221	A	219	SER	0	-0.032	-0.024	27.628	0.161	0.161	0.000	0.000	0.000	0.000
222	A	220	THR	0	0.050	0.027	31.030	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	221	ASP	-1	-0.835	-0.913	33.952	-8.049	-8.049	0.000	0.000	0.000	0.000
224	A	222	LYS	1	0.906	0.920	33.351	7.611	7.611	0.000	0.000	0.000	0.000
225	A	223	ILE	0	-0.014	-0.002	33.412	-0.216	-0.216	0.000	0.000	0.000	0.000
226	A	224	LEU	0	0.017	-0.007	33.279	-0.190	-0.190	0.000	0.000	0.000	0.000
227	A	225	ALA	0	-0.044	-0.010	29.607	-0.319	-0.319	0.000	0.000	0.000	0.000
228	A	226	ALA	0	-0.011	-0.013	29.004	-0.430	-0.430	0.000	0.000	0.000	0.000
229	A	227	GLN	0	0.031	0.015	30.301	0.007	0.007	0.000	0.000	0.000	0.000
230	A	228	ASP	-1	-0.877	-0.931	27.300	-10.825	-10.825	0.000	0.000	0.000	0.000
231	A	229	ALA	0	-0.078	-0.036	26.228	-0.538	-0.538	0.000	0.000	0.000	0.000
232	A	230	ASP	-1	-0.773	-0.881	23.773	-12.314	-12.314	0.000	0.000	0.000	0.000
233	A	231	VAL	0	-0.001	-0.018	22.950	0.165	0.165	0.000	0.000	0.000	0.000
234	A	232	ILE	0	0.007	0.004	25.961	-0.042	-0.042	0.000	0.000	0.000	0.000
235	A	233	TYR	0	-0.072	-0.068	23.595	0.260	0.260	0.000	0.000	0.000	0.000
236	A	234	THR	0	-0.039	-0.026	28.012	0.135	0.135	0.000	0.000	0.000	0.000
237	A	235	ASP	-1	-0.771	-0.899	30.002	-9.833	-9.833	0.000	0.000	0.000	0.000
238	A	236	VAL	0	-0.061	-0.019	32.067	0.237	0.237	0.000	0.000	0.000	0.000
239	A	237	TRP	0	-0.019	-0.015	34.868	0.009	0.009	0.000	0.000	0.000	0.000
240	A	238	VAL	0	-0.002	0.007	37.110	0.063	0.063	0.000	0.000	0.000	0.000
241	A	239	SER	0	-0.004	-0.013	36.557	-0.238	-0.238	0.000	0.000	0.000	0.000
242	A	240	LEU	0	-0.032	-0.025	37.855	0.196	0.196	0.000	0.000	0.000	0.000
243	A	241	GLY	0	-0.010	-0.012	39.770	-0.088	-0.088	0.000	0.000	0.000	0.000
244	A	242	GLU	-1	-0.814	-0.867	38.807	-7.763	-7.763	0.000	0.000	0.000	0.000
245	A	243	PRO	0	0.006	0.012	41.967	0.091	0.091	0.000	0.000	0.000	0.000
246	A	244	PHE	0	0.051	0.012	44.798	-0.121	-0.121	0.000	0.000	0.000	0.000
247	A	245	GLU	-1	-0.858	-0.931	46.845	-6.329	-6.329	0.000	0.000	0.000	0.000
248	A	246	LEU	0	-0.009	-0.010	40.705	-0.069	-0.069	0.000	0.000	0.000	0.000
249	A	247	PHE	0	0.006	0.007	42.110	-0.169	-0.169	0.000	0.000	0.000	0.000
250	A	248	ASP	-1	-0.763	-0.863	43.260	-6.479	-6.479	0.000	0.000	0.000	0.000
251	A	249	LYS	1	0.868	0.915	39.736	7.450	7.450	0.000	0.000	0.000	0.000
252	A	250	ARG	1	0.783	0.878	35.214	8.088	8.088	0.000	0.000	0.000	0.000
253	A	251	ILE	0	-0.007	0.005	40.164	-0.118	-0.118	0.000	0.000	0.000	0.000
254	A	252	GLY	0	0.007	0.004	42.281	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	253	GLU	-1	-0.860	-0.887	38.633	-7.695	-7.695	0.000	0.000	0.000	0.000
256	A	254	LEU	0	0.007	-0.016	34.771	-0.130	-0.130	0.000	0.000	0.000	0.000
257	A	255	LYS	1	0.899	0.957	38.495	6.923	6.923	0.000	0.000	0.000	0.000
258	A	256	ASN	0	-0.033	-0.020	39.654	0.148	0.148	0.000	0.000	0.000	0.000
259	A	257	PHE	0	-0.020	-0.011	34.659	-0.091	-0.091	0.000	0.000	0.000	0.000
260	A	258	GLN	0	-0.050	-0.004	35.880	-0.118	-0.118	0.000	0.000	0.000	0.000
261	A	259	VAL	0	0.001	-0.006	33.274	0.021	0.021	0.000	0.000	0.000	0.000
262	A	260	ASP	-1	-0.722	-0.862	36.467	-7.656	-7.656	0.000	0.000	0.000	0.000
263	A	261	MET	0	0.018	-0.005	37.637	-0.308	-0.308	0.000	0.000	0.000	0.000
264	A	262	ASN	0	-0.077	-0.038	38.966	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	263	MET	0	-0.014	0.005	31.398	-0.066	-0.066	0.000	0.000	0.000	0.000
266	A	264	ILE	0	-0.017	-0.016	33.679	-0.243	-0.243	0.000	0.000	0.000	0.000
267	A	265	LYS	1	0.904	0.947	34.628	7.500	7.500	0.000	0.000	0.000	0.000
268	A	266	ALA	0	0.008	0.026	34.926	0.043	0.043	0.000	0.000	0.000	0.000
269	A	267	ALA	0	-0.042	-0.002	30.414	-0.239	-0.239	0.000	0.000	0.000	0.000
270	A	268	LYS	1	0.831	0.910	25.125	12.191	12.191	0.000	0.000	0.000	0.000
271	A	269	ASN	0	0.026	-0.002	31.212	0.176	0.176	0.000	0.000	0.000	0.000
272	A	270	ASP	-1	-0.858	-0.920	29.040	-10.102	-10.102	0.000	0.000	0.000	0.000
273	A	271	VAL	0	-0.060	-0.002	28.724	-0.286	-0.286	0.000	0.000	0.000	0.000
274	A	272	ILE	0	-0.015	0.001	25.104	0.322	0.322	0.000	0.000	0.000	0.000
275	A	273	PHE	0	0.008	-0.003	28.893	-0.122	-0.122	0.000	0.000	0.000	0.000
276	A	274	LEU	0	0.003	-0.001	24.890	-0.023	-0.023	0.000	0.000	0.000	0.000
277	A	275	HIS	0	0.050	0.000	28.966	-0.049	-0.049	0.000	0.000	0.000	0.000
278	A	276	CYS	0	0.021	0.028	27.766	0.005	0.005	0.000	0.000	0.000	0.000
279	A	277	LEU	0	-0.024	0.000	29.611	0.183	0.183	0.000	0.000	0.000	0.000
280	A	278	PRO	0	-0.055	-0.053	33.029	-0.113	-0.113	0.000	0.000	0.000	0.000
281	A	279	ALA	0	0.041	0.028	35.407	-0.162	-0.162	0.000	0.000	0.000	0.000
282	A	280	PHE	0	-0.027	-0.014	37.202	0.182	0.182	0.000	0.000	0.000	0.000
283	A	281	HIS	1	0.855	0.925	39.146	7.484	7.484	0.000	0.000	0.000	0.000
284	A	282	ASP	-1	-0.799	-0.909	41.181	-7.006	-7.006	0.000	0.000	0.000	0.000
285	A	283	ASP	-1	-0.780	-0.882	44.895	-6.233	-6.233	0.000	0.000	0.000	0.000
286	A	284	HIS	1	0.796	0.898	45.828	6.763	6.763	0.000	0.000	0.000	0.000
287	A	285	THR	0	0.012	0.009	43.153	0.012	0.012	0.000	0.000	0.000	0.000
288	A	286	SER	0	-0.010	-0.029	46.655	0.038	0.038	0.000	0.000	0.000	0.000
289	A	287	PHE	0	0.082	0.038	42.553	0.064	0.064	0.000	0.000	0.000	0.000
290	A	288	SER	0	-0.018	0.002	44.945	-0.013	-0.013	0.000	0.000	0.000	0.000
291	A	289	LYS	1	0.876	0.930	46.657	6.145	6.145	0.000	0.000	0.000	0.000
292	A	290	GLU	-1	-0.866	-0.915	49.093	-6.217	-6.217	0.000	0.000	0.000	0.000
293	A	291	VAL	0	0.011	0.017	45.184	0.079	0.079	0.000	0.000	0.000	0.000
294	A	292	ALA	0	-0.048	-0.022	48.440	0.038	0.038	0.000	0.000	0.000	0.000
295	A	293	THR	0	-0.061	-0.029	50.202	0.138	0.138	0.000	0.000	0.000	0.000
296	A	294	THR	0	-0.066	-0.054	50.732	0.054	0.054	0.000	0.000	0.000	0.000
297	A	295	LEU	0	-0.003	-0.003	47.129	0.002	0.002	0.000	0.000	0.000	0.000
298	A	296	GLY	0	0.026	0.036	49.301	0.086	0.086	0.000	0.000	0.000	0.000
299	A	297	ALA	0	-0.024	-0.027	50.513	0.008	0.008	0.000	0.000	0.000	0.000
300	A	298	LYS	1	0.803	0.892	49.192	6.268	6.268	0.000	0.000	0.000	0.000
301	A	299	TYR	0	-0.028	-0.045	46.526	-0.074	-0.074	0.000	0.000	0.000	0.000
302	A	300	PRO	0	0.066	0.022	48.192	-0.088	-0.088	0.000	0.000	0.000	0.000
303	A	301	ILE	0	-0.033	-0.002	43.007	0.024	0.024	0.000	0.000	0.000	0.000
304	A	302	VAL	0	0.036	0.023	43.822	-0.102	-0.102	0.000	0.000	0.000	0.000
305	A	303	ALA	0	-0.019	-0.002	46.396	0.052	0.052	0.000	0.000	0.000	0.000
306	A	304	LYS	1	0.832	0.913	45.923	6.801	6.801	0.000	0.000	0.000	0.000
307	A	305	GLY	0	-0.011	-0.012	46.404	-0.031	-0.031	0.000	0.000	0.000	0.000
308	A	306	GLU	-1	-0.848	-0.911	42.614	-7.106	-7.106	0.000	0.000	0.000	0.000
309	A	307	MET	0	-0.040	-0.018	40.279	0.089	0.089	0.000	0.000	0.000	0.000
310	A	308	GLU	-1	-0.695	-0.837	35.031	-8.165	-8.165	0.000	0.000	0.000	0.000
311	A	309	VAL	0	-0.048	-0.028	36.107	-0.192	-0.192	0.000	0.000	0.000	0.000
312	A	310	THR	0	0.048	0.025	38.158	0.105	0.105	0.000	0.000	0.000	0.000
313	A	311	ASP	-1	-0.767	-0.893	40.209	-7.373	-7.373	0.000	0.000	0.000	0.000
314	A	312	GLU	-1	-0.953	-0.975	41.746	-7.364	-7.364	0.000	0.000	0.000	0.000
315	A	313	VAL	0	0.015	0.012	35.811	-0.100	-0.100	0.000	0.000	0.000	0.000
316	A	314	PHE	0	-0.022	0.010	35.718	-0.228	-0.228	0.000	0.000	0.000	0.000
317	A	315	GLN	0	-0.030	-0.025	38.148	-0.172	-0.172	0.000	0.000	0.000	0.000
318	A	316	SER	0	-0.060	-0.029	37.300	-0.054	-0.054	0.000	0.000	0.000	0.000
319	A	317	LEU	0	0.014	-0.008	35.112	-0.155	-0.155	0.000	0.000	0.000	0.000
320	A	318	HIS	1	0.851	0.919	32.846	8.827	8.827	0.000	0.000	0.000	0.000
321	A	319	ASN	0	-0.024	-0.002	31.999	-0.661	-0.661	0.000	0.000	0.000	0.000
322	A	320	LYS	1	0.844	0.893	28.719	9.816	9.816	0.000	0.000	0.000	0.000
323	A	321	ALA	0	0.067	0.038	29.489	-0.308	-0.308	0.000	0.000	0.000	0.000
324	A	322	PHE	0	-0.034	-0.014	30.847	-0.015	-0.015	0.000	0.000	0.000	0.000
325	A	323	ASP	-1	-0.791	-0.883	28.650	-10.029	-10.029	0.000	0.000	0.000	0.000
326	A	324	GLN	0	0.010	-0.008	25.606	-0.009	-0.009	0.000	0.000	0.000	0.000
327	A	325	ALA	0	-0.052	-0.031	26.667	-0.221	-0.221	0.000	0.000	0.000	0.000
328	A	326	GLU	-1	-0.803	-0.874	28.660	-10.716	-10.716	0.000	0.000	0.000	0.000
329	A	327	ASN	0	0.018	-0.026	23.410	-0.057	-0.057	0.000	0.000	0.000	0.000
330	A	328	ARG	1	0.837	0.935	23.477	10.978	10.978	0.000	0.000	0.000	0.000
331	A	329	MET	0	-0.011	0.011	24.227	-0.360	-0.360	0.000	0.000	0.000	0.000
332	A	330	HIS	0	-0.013	-0.033	23.222	-0.401	-0.401	0.000	0.000	0.000	0.000
333	A	331	SER	0	0.037	-0.006	19.462	-0.425	-0.425	0.000	0.000	0.000	0.000
334	A	332	ILE	0	-0.036	-0.009	19.689	-0.549	-0.549	0.000	0.000	0.000	0.000
335	A	333	LYS	1	0.842	0.933	21.369	11.215	11.215	0.000	0.000	0.000	0.000
336	A	334	ALA	0	0.042	0.017	17.217	-0.140	-0.140	0.000	0.000	0.000	0.000
337	A	335	ILE	0	-0.007	0.003	16.605	-0.771	-0.771	0.000	0.000	0.000	0.000
338	A	336	ILE	0	-0.002	0.001	17.349	-0.315	-0.315	0.000	0.000	0.000	0.000
339	A	337	LEU	0	-0.001	-0.006	18.911	-0.097	-0.097	0.000	0.000	0.000	0.000
340	A	338	SER	0	-0.037	-0.032	13.588	-0.652	-0.652	0.000	0.000	0.000	0.000
341	A	339	THR	0	-0.023	-0.016	14.625	-0.930	-0.930	0.000	0.000	0.000	0.000
342	A	340	ILE	0	0.008	0.025	15.933	0.210	0.210	0.000	0.000	0.000	0.000
343	A	341	GLY	0	0.019	0.026	17.577	-0.009	-0.009	0.000	0.000	0.000	0.000
344	A	342	TYR	0	0.004	-0.006	17.136	0.396	0.396	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:LYS)